MMsINC Database Search


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MMsINC code: MMs02130739

Type: Neutral
Formula: C₁₃H₁₃N₃S

SMILES:

S=C(Nc1cc(ccc1)C)Nc1ncccc1

InChI:

InChI=1/C13H13N3S/c1-10-5-4-6-11(9-10)15-13(17)16-12-7-2-3-8-14-12/h2-9H,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.279 kcal/mol

Physical Properties
Molecular Weight: 243.334 g/mol	logS: -3.99573	SlogP: 3.19892	Reactive groups: 0

Topological Properties
Globularity: 0.034217	Sterimol/B1: 2.15539	Sterimol/B2: 2.3563	Sterimol/B3: 3.50056
Sterimol/B4: 6.5001	Sterimol/L: 14.5947

Surface and Volume Properties
Accessible surface: 466.35	Positive charged surface: 284.197	Negative charged surface: 182.153	Volume: 233.125
Hydrophobic surface: 372.251	Hydrophilic surface: 94.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.